Phonon screening of excitons with the ab initio GW-Bethe-Salpeter equation approach and Wannier interpolation

ORAL

Abstract

Exciton properties are critical to the optoelectronic response of materials, and can be described accurately within many-body perturbation theory (MBPT) and specifically the ab initio GW-Bethe-Salpeter (BSE) equation approach. It is however increasingly recognized that rigorous inclusion of lattice vibrations is critical to describe exciton physics, as phonons can significantly screen exciton binding energies [1]. Here we present a first-principles approach based on MBPT, building on the framework introduced in prior work [1], to compute the phonon screening of excitons entirely from first principles [2]. To do so we combine exciton properties from GW-BSE with electron-phonon interactions computed by employing Wannier interpolation methods, by utilizing a novel scheme that resolves gauge inconsistencies between these quantities [3], allowing us to increase computational efficiency by several orders of magnitude and demonstrate convergence for the phonon-screened exciton binding energy in a variety of semiconductors. This work is supported by the Center for Computational Study of Excited-State Phenomena in Energy Materials (C2SEPEM), supported by Basic Energy Sciences within the Office of Science in the US Department of Energy. Computational resources provided by NERSC.

[1] Filip, Haber, Neaton, Physical Review Letters 127, 067401 (2021)

[2] Alvertis, Haber, Li, Louie, Filip, Neaton, in preparation

[3] Li, Alvertis, Neaton, Louie, in preparation

–

Presenters

  • Antonios Alvertis

    • Lawrence Berkeley National Laboratory

Authors

  • Antonios Alvertis

    • Lawrence Berkeley National Laboratory

  • Jonah B Haber

    • University of California, Berkeley
    • Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Laboratory

  • Zhenglu Li

    • Lawrence Berkeley National Laboratory
    • University of California at Berkeley, and Lawrence Berkeley National Laboratory

  • Steven G Louie

    • University of California at Berkeley
    • University of California, Berkeley
    • University Of California, Berkeley
    • University of California at Berkeley and Lawrence Berkeley National Lab
    • University of California at Berkeley; Lawrence Berkeley National Lab
    • UC Berkeley
    • University of California at Berkeley, and Lawrence Berkeley National Laboratory
    • UC berkeley
    • Lawrence Berkeley National Laboratory
    • Physics Department, UC Berkeley and Lawrence Berkeley National Lab
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • LBNL & UC Berkeley

  • Marina R Filip

    • University of Oxford

  • Jeffrey B Neaton

    • Lawrence Berkeley National Laboratory
    • University of California, Berkeley
    • Department of Physics, University of California, Berkeley; Materials Sciences Division, Lawrence Berkeley National Laboratory; Kavli Energy NanoScience Institute at Berkeley